(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone

C9H7ClN4O — CID 105131453

IUPAC(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccncc1Cl
InChIInChI=1S/C9H7ClN4O/c1-14-8(5-12-13-14)9(15)6-2-3-11-4-7(6)10/h2-5H,1H3
InChIKeyJGWQUSMTGVVPAT-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.09
Rot. Bonds2

About (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone

(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 105131453) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
PubChem CID105131453
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccncc1Cl
InChIInChI=1S/C9H7ClN4O/c1-14-8(5-12-13-14)9(15)6-2-3-11-4-7(6)10/h2-5H,1H3
InChIKeyJGWQUSMTGVVPAT-UHFFFAOYSA-N
XLogP1.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 115806610
(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 114686112
(4-chloro-1-methylpyrazol-5-yl)-(3-chloro-4-pyridinyl)methanone
CID 105132628
(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 114686077
(3-chloro-4-pyridinyl)-(5-methylthiophen-3-yl)methanone
CID 105106195
(3-chloro-4-pyridinyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 105132801
3-methyltriazole-4-carbonyl chloride
CID 119095890
(3-chloro-4-pyridinyl)-(3,5-difluorophenyl)methanone
CID 105095200
(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone
CID 115806795
(3-chloro-4-pyridinyl)-(3-methylphenyl)methanone
CID 105079332
(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methanone
CID 102802910
(2,5-dimethylpyrazol-3-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105129319

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone (CID 105131453) is (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1ccncc1Cl.
What is the InChIKey of (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is JGWQUSMTGVVPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c1-14-8(5-12-13-14)9(15)6-2-3-11-4-7(6)10/h2-5H,1H3.
What are the key properties of (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 222.64 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 105131453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).